>compound Malvin_Malvin
#instrument UPLC Q-Tof Premier, Waters
>formula C29H35O17
#smiles c(c41)([o+1]c(c(OC(O5)C(O)C(O)C(O)C5CO)c4)c(c3)cc(OC)c(O)c(OC)3)cc(O)cc1OC(O2)C(O)C(O)C(O)C2CO
#RECORD LC-ESI-QTOF_train_data/PR100346.txt;LC-ESI-QTOF_train_data/PR100790.txt
>charge 1
>ionization [M]+
>parentmass 655.18739

>collision 5-60
315.0507 216.6
331.0823 4111.0
493.1358 723.9
655.1874 1143.0

>collision 5-60
271.0259 7.221
299.023 19.96
313.039 18.08
314.0441 32.73
327.0521 55.57
328.0602 14.88
329.0676 135.0
490.109 24.82
491.1198 129.1
653.1718 52.84

